============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 5 1.040 -33.219 -42.468 9.258 -99.200 -91.000 TRP6 5 1.020 -33.413 -44.254 7.820 -99.200 -91.000 TYR 6 0.840 -34.069 -50.225 10.861 -99.200 -91.000 PHE 8 1.000 -41.739 -43.116 11.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hlbB1 SER 1 HA 0.01 -0.04 0.14 -0.75 4.49 3.86 2hlbB1 SER 1 HB2 0.03 -0.04 0.04 -0.04 3.95 3.94 2hlbB1 SER 1 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 2hlbB1 ARG 2 H 0.01 0.08 0.08 -0.55 8.46 8.07 2hlbB1 ARG 2 HA 0.01 0.00 0.30 -0.75 4.34 3.90 2hlbB1 ARG 2 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 2hlbB1 ARG 2 HB3 0.01 -0.05 0.07 -0.04 1.80 1.80 2hlbB1 ARG 2 HG2 0.01 0.03 0.13 -0.04 1.67 1.79 2hlbB1 ARG 2 HG3 0.01 0.01 0.09 -0.04 1.67 1.74 2hlbB1 ARG 2 HD2 0.01 -0.01 0.06 -0.04 3.22 3.24 2hlbB1 ARG 2 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 2hlbB1 VAL 3 H 0.02 0.20 0.23 -0.55 8.24 8.13 2hlbB1 VAL 3 HA 0.02 0.08 0.79 -0.75 4.13 4.27 2hlbB1 VAL 3 HB 0.03 -0.05 -0.29 -0.04 2.12 1.78 2hlbB1 VAL 3 HG13 0.07 -0.12 -0.19 -0.04 0.97 0.69 2hlbB1 VAL 3 HG23 0.04 0.27 -0.08 -0.04 0.95 1.14 2hlbB1 THR 4 H 0.03 0.16 0.17 -0.55 8.28 8.10 2hlbB1 THR 4 HA 0.03 0.25 1.13 -0.75 4.39 5.05 2hlbB1 THR 4 HB -0.17 -0.08 0.12 -0.04 4.32 4.15 2hlbB1 THR 4 HG23 -0.04 0.05 0.00 -0.04 1.22 1.18 2hlbB1 TRP 5 H 0.19 0.22 0.17 -0.55 7.97 8.00 2hlbB1 TRP 5 HA 0.03 0.11 0.57 -0.75 4.62 4.57 2hlbB1 TRP 5 HB2 0.02 0.06 0.09 -0.04 3.23 3.36 2hlbB1 TRP 5 HB3 -0.02 0.04 0.15 -0.04 3.23 3.37 2hlbB1 TRP 5 HD1 0.02 0.02 0.08 -0.04 7.22 7.29 2hlbB1 TRP 5 HE1 0.03 0.03 0.02 -0.04 10.20 10.24 2hlbB1 TRP 5 HE3 0.12 0.00 -0.40 -0.04 7.59 7.27 2hlbB1 TRP 5 HZ2 0.04 0.02 -0.00 -0.04 7.44 7.46 2hlbB1 TRP 5 HZ3 0.14 0.03 -0.06 -0.04 7.13 7.20 2hlbB1 TRP 5 HH2 0.09 0.03 -0.02 -0.04 7.19 7.24 2hlbB1 TYR 6 H -0.49 0.07 -0.16 -0.55 8.29 7.16 2hlbB1 TYR 6 HA -0.17 0.08 0.24 -0.75 4.56 3.95 2hlbB1 TYR 6 HB2 -0.82 0.00 0.08 -0.04 3.06 2.28 2hlbB1 TYR 6 HB3 -0.35 -0.06 0.06 -0.04 2.98 2.59 2hlbB1 TYR 6 HD2 -0.13 -0.02 -0.06 -0.04 7.15 6.89 2hlbB1 TYR 6 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.76 2hlbB1 ASP 7 H 0.04 0.01 -0.41 -0.55 8.40 7.49 2hlbB1 ASP 7 HA -0.14 0.04 -0.04 -0.75 4.63 3.74 2hlbB1 ASP 7 HB2 0.05 -0.06 0.19 -0.04 2.71 2.86 2hlbB1 ASP 7 HB3 0.03 0.06 -0.04 -0.04 2.70 2.72 2hlbB1 PHE 8 H 0.20 0.26 0.05 -0.55 8.34 8.30 2hlbB1 PHE 8 HA -0.00 -0.03 0.44 -0.75 4.62 4.28 2hlbB1 PHE 8 HB2 0.06 0.03 0.07 -0.04 3.15 3.27 2hlbB1 PHE 8 HB3 0.09 0.10 0.09 -0.04 3.06 3.30 2hlbB1 PHE 8 HD2 0.06 -0.01 0.02 -0.04 7.28 7.30 2hlbB1 PHE 8 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.32 2hlbB1 PHE 8 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.25 2hlbB1 LEU 9 H 0.47 0.32 -0.14 -0.55 8.37 8.48 2hlbB1 LEU 9 HA -0.21 -0.09 0.32 -0.75 4.35 3.61 2hlbB1 LEU 9 HB2 0.09 0.28 0.18 -0.04 1.64 2.14 2hlbB1 LEU 9 HB3 0.06 -0.08 -0.03 -0.04 1.64 1.54 2hlbB1 LEU 9 HG 0.56 0.17 0.06 -0.04 1.64 2.39 2hlbB1 LEU 9 HD13 0.35 -0.03 -0.02 -0.04 0.93 1.18 2hlbB1 LEU 9 HD23 0.33 -0.03 0.03 -0.04 0.89 1.18 2hlbB1 MET 10 H -0.24 -0.05 0.08 -0.55 8.47 7.71 2hlbB1 MET 10 HA -0.18 1.08 0.04 -0.75 4.52 4.71 2hlbB1 MET 10 HB2 -0.43 -0.04 0.12 -0.04 2.15 1.76 2hlbB1 MET 10 HB3 -0.16 -0.11 -0.02 -0.04 2.03 1.69 2hlbB1 MET 10 HG2 -0.14 -0.07 0.03 -0.04 2.63 2.41 2hlbB1 MET 10 HG3 -0.15 0.01 0.23 -0.04 2.56 2.62 2hlbB1 MET 10 HE3 -0.07 -0.00 -0.03 -0.04 2.10 1.95 2hlbB1 GLU 11 H -0.13 0.05 0.13 -0.55 8.60 8.10 2hlbB1 GLU 11 HA -0.10 -0.09 0.50 -0.75 4.29 3.85 2hlbB1 GLU 11 HB2 -0.42 0.01 -0.05 -0.04 2.09 1.59 2hlbB1 GLU 11 HB3 -0.18 -0.13 -0.06 -0.04 1.99 1.59 2hlbB1 GLU 11 HG2 -0.07 -0.06 0.09 -0.04 2.34 2.25 2hlbB1 GLU 11 HG3 -0.18 0.09 0.24 -0.04 2.34 2.44 2hlbB1 ASP 12 H -0.20 0.47 -0.30 -0.55 8.40 7.82 2hlbB1 ASP 12 HA -0.09 0.21 0.40 -0.75 4.63 4.39 2hlbB1 ASP 12 HB2 -0.07 -0.08 0.08 -0.04 2.71 2.59 2hlbB1 ASP 12 HB3 -0.11 0.16 0.13 -0.04 2.70 2.84